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CHEMBRIDGE-ZINC01190108

 MMsINC code: MMs00684505
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H20N4O5/c1-28-18-9-8-15(10-19(18)29-2)16-11-17(24-23-16)20(26)25-22-12-13-4-6-14(7-5-13)21(27)30-3/h4-12H,1-3H3,(H,23,24)(H,25,26)/b22-12+

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Potential Energy
Epot(MMFF94)=127.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -5.00478  SlogP: 2.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00225925  Sterimol/B1: 1.96927  Sterimol/B2: 2.39981  Sterimol/B3: 2.56232
  Sterimol/B4: 7.57079  Sterimol/L: 24.2978 
 
 Surface and Volume Properties
  Accessible surface: 733.868  Positive charged surface: 503.586  Negative charged surface: 230.282  Volume: 375.5
  Hydrophobic surface: 530.147  Hydrophilic surface: 203.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.